N-[(2,3-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine

• ChemBase ID: 407738
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCc2c(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(CNC2CCCN(CC2)c2nc(C)c3c(n2)ccc(c3)F)cccc1OC
• InChI: InChI=1S/C24H29FN4O2/c1-16-20-14-18(25)9-10-21(20)28-24(27-16)29-12-5-7-19(11-13-29)26-15-17-6-4-8-22(30-2)23(17)31-3/h4,6,8-10,14,19,26H,5,7,11-13,15H2,1-3H3
• InChIKey: XLZLNNKUGHYIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-amine
• Synonyms: N-(2,3-dimethoxybenzyl)-1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9444167
• LogD (pH = 7.4): 2.2870913
• Log P: 4.056216
• Molar Refractivity: 120.323 cm^3
• Polarizability: 46.912712 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.24
• LOG S: -5.31
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4